acenaphthylene+SH C12H8S

A2_34decc4ca8 · SMILES Sc1ccc2c3c(cccc13)C=C2 · InChIKey JNOPALMOIOHKIT-UHFFFAOYSA-N

Cheap level done

finite-difference Hessian noisy

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.

Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)

57 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP.

Band heights are not computed for this molecule yet (no dipole derivatives); positions only, at unit height. High wavenumbers on the left; the table below is the same data.

#	B3LYP (cm⁻¹)	ωB97X (cm⁻¹)	shift
1	101.1	112.4	+11.3
2	159.7	184.1	+24.5
3	174.5	208.6	+34.1
4	215.0	227.9	+12.9
5	225.8	301.9	+76.1
6	290.1	304.2	+14.0
7	356.3	361.0	+4.7
8	410.1	422.8	+12.7
9	464.8	470.0	+5.2
10	465.6	476.3	+10.7
11	493.9	500.0	+6.1
12	546.5	552.5	+6.0
13	584.0	597.7	+13.7
14	593.4	599.5	+6.1
15	640.5	647.3	+6.8
16	683.1	688.0	+4.9
17	686.1	697.6	+11.5
18	745.3	752.0	+6.7
19	746.2	755.4	+9.2
20	787.1	800.6	+13.5
21	827.4	833.1	+5.7
22	837.2	852.9	+15.7
23	862.2	880.1	+17.9
24	906.3	917.5	+11.2
25	919.6	950.5	+30.9
26	930.9	963.5	+32.6
27	937.5	971.6	+34.0
28	956.0	986.1	+30.1
29	973.8	1006.8	+33.0
30	1042.0	1052.6	+10.6
31	1058.7	1067.2	+8.5
32	1110.3	1116.5	+6.2
33	1116.9	1121.2	+4.2
34	1138.4	1147.1	+8.7
35	1206.0	1202.0	-4.0
36	1233.7	1238.7	+5.0
37	1243.8	1252.6	+8.8
38	1278.8	1291.9	+13.1
39	1339.6	1325.1	-14.5
40	1390.1	1406.6	+16.5
41	1402.2	1414.2	+12.0
42	1444.6	1448.6	+4.0
43	1467.6	1475.6	+8.1
44	1499.0	1524.0	+24.9
45	1523.3	1557.0	+33.8
46	1557.5	1583.7	+26.1
47	1648.8	1679.9	+31.1
48	1652.7	1691.3	+38.7
49	1667.8	1707.9	+40.1
50	2669.9	2718.3	+48.4
51	3185.3	3228.4	+43.0
52	3189.0	3232.1	+43.1
53	3198.3	3241.7	+43.4
54	3208.1	3251.4	+43.4
55	3213.4	3257.0	+43.6
56	3227.3	3269.1	+41.9
57	3246.6	3288.5	+41.9

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-22, ubuntu-32gb-hel1-12
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 22 cm⁻¹.

Provenance

Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24
Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
Run: ubuntu-32gb-hel1-12, 2026-09-22 01:11:25 → 2026-09-22 02:03:10, 3104 s, peak 4.24 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest